5-(2-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 699560
• Molecular Formular: C16H14FN7S
• Molecular Mass: 355.3926632
• Monoisotopic Mass: 355.1015427
• SMILES: n12c(nc(cc1NCCc1sc(nn1)N)c1c(F)cccc1)ccn2
• Canonical SMILES: Nc1nnc(s1)CCNc1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C16H14FN7S/c17-11-4-2-1-3-10(11)12-9-14(24-13(21-12)5-8-20-24)19-7-6-15-22-23-16(18)25-15/h1-5,8-9,19H,6-7H2,(H2,18,23)
• InChIKey: GFZFMCSGICZUNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.973736
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0557857
• LogD (pH = 7.4): 2.0558412
• Log P: 2.055842
• Molar Refractivity: 106.3452 cm^3
• Polarizability: 35.411877 Å^3
• Polar Surface Area: 94.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.61
• LOG S: -4.02
• Polar Surface Area: 94.02 Å^2
• Rotatable Bonds: 5